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FMO energies a.u., polarizability, α, and dipole moment μ (Debye) of SMHBCs, (I, III)/A8.
| Parameters | -COO- di-linkages | -N=N- and –COO- linkages | |
|---|---|---|---|
| I/A8 | III/A8 | ||
| ELUMO | −0.1102 | −0.11849 | |
| EHOMO | −0.2190 | −0.22681 | |
| ΔEHOMO−LUMO | 0.1088 | 0.10832 | |
| S Global softness | 9.18 | 9.23 | |
| μ Total | 1.1989 | 4.6570 | |
| Polarizability α | 635.4 | 656.72 | |
| Tc Smectic total | 130.8 | 102.5 | |
| Tc total | 195.9 | 110.6 | |
| ΔT smectic (total) | 32.3 | 39.1 | |
| ΔS/R | 2.4 | 7.87 | |
| Dimension Å | Width (D) | 24.7 | 17.4 |
| Length (L) | 37.1 | 51.5 | |
| Aspect ratio (L/D) | 1.50 | 3.0 | |
